4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine

C12H14ClNO — CID 63996865

IUPAC4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
SMILESCOc1ccc(Cl)cc1C#CC(C)(C)N
InChIInChI=1S/C12H14ClNO/c1-12(2,14)7-6-9-8-10(13)4-5-11(9)15-3/h4-5,8H,14H2,1-3H3
InChIKeyZCFMMCDSBVKLOK-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.44
Rot. Bonds1

About 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine

4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine (PubChem CID 63996865) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
PubChem CID63996865
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
SMILESCOc1ccc(Cl)cc1C#CC(C)(C)N
InChIInChI=1S/C12H14ClNO/c1-12(2,14)7-6-9-8-10(13)4-5-11(9)15-3/h4-5,8H,14H2,1-3H3
InChIKeyZCFMMCDSBVKLOK-UHFFFAOYSA-N
XLogP2.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 82811565
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
CID 15679596
2-(5-chloro-2-methoxyphenyl)sulfonylpropan-2-amine
CID 117036237
(2R)-2-(5-chloro-2-methoxyphenyl)but-3-en-2-amine
CID 130684058
4-(3,4-difluorophenyl)-2-methylbut-3-yn-2-amine
CID 63997889
2-(5-chloro-2-methoxyphenyl)propane-2-thiol
CID 116866548
4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 130019487
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 130039782
1-(5-chloro-2-methoxyphenyl)-1-(3,4-dimethylphenyl)ethanamine
CID 62790432
5-chloro-2-methoxyaniline;hydron;chloride
CID 164511506

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine (CID 63996865) is 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine is COc1ccc(Cl)cc1C#CC(C)(C)N.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine?
The InChIKey is ZCFMMCDSBVKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-12(2,14)7-6-9-8-10(13)4-5-11(9)15-3/h4-5,8H,14H2,1-3H3.
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine?
4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine has a molecular weight of 223.70 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63996865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).